2-[(4R,6S)-6-[[(4R,6S)-6-[(2S)-1-(2,2-dimethylpropanoyloxy)propan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl 2,2-dimethylpropanoate

C28H50O8 — CID 100972562

IUPAC2-[(4R,6S)-6-[[(4R,6S)-6-[(2S)-1-(2,2-dimethylpropanoyloxy)propan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl 2,2-dimethylpropanoate
SMILESC[C@@H](COC(=O)C(C)(C)C)[C@@H]1C[C@@H](C[C@@H]2C[C@@H](CCOC(=O)C(C)(C)C)OC(C)(C)O2)OC(C)(C)O1
InChIInChI=1S/C28H50O8/c1-18(17-32-24(30)26(5,6)7)22-16-21(35-28(10,11)36-22)15-20-14-19(33-27(8,9)34-20)12-13-31-23(29)25(2,3)4/h18-22H,12-17H2,1-11H3/t18-,19+,20-,21+,22-/m0/s1
InChIKeyAZHDGOMVRYFPCZ-PPGORRQASA-N
MW514.70 g/mol
LogP5.40
Rot. Bonds8

About 2-[(4R,6S)-6-[[(4R,6S)-6-[(2S)-1-(2,2-dimethylpropanoyloxy)propan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl 2,2-dimethylpropanoate

2-[(4R,6S)-6-[[(4R,6S)-6-[(2S)-1-(2,2-dimethylpropanoyloxy)propan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl 2,2-dimethylpropanoate (PubChem CID 100972562) has the molecular formula C28H50O8 and a molecular weight of 514.70 g/mol. Its IUPAC name is 2-[(4R,6S)-6-[[(4R,6S)-6-[(2S)-1-(2,2-dimethylpropanoyloxy)propan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[(4R,6S)-6-[[(4R,6S)-6-[(2S)-1-(2,2-dimethylpropanoyloxy)propan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl 2,2-dimethylpropanoate
PubChem CID100972562
Molecular FormulaC28H50O8
Molecular Weight514.70 g/mol
Exact Mass514.35
IUPAC Name2-[(4R,6S)-6-[[(4R,6S)-6-[(2S)-1-(2,2-dimethylpropanoyloxy)propan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl 2,2-dimethylpropanoate
SMILESC[C@@H](COC(=O)C(C)(C)C)[C@@H]1C[C@@H](C[C@@H]2C[C@@H](CCOC(=O)C(C)(C)C)OC(C)(C)O2)OC(C)(C)O1
InChIInChI=1S/C28H50O8/c1-18(17-32-24(30)26(5,6)7)22-16-21(35-28(10,11)36-22)15-20-14-19(33-27(8,9)34-20)12-13-31-23(29)25(2,3)4/h18-22H,12-17H2,1-11H3/t18-,19+,20-,21+,22-/m0/s1
InChIKeyAZHDGOMVRYFPCZ-PPGORRQASA-N
XLogP5.40
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.70
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[(4R,6S)-6-[[(4R,6S)-6-[(2S)-1-(2,2-dimethylpropanoyloxy)propan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(2S,3R,4S,6S)-3-acetyloxy-6-ethoxy-4-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]oxan-2-yl]methyl acetate
CID 21592707
[(2S,3R,4S,6R)-3-acetyloxy-6-ethoxy-4-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]oxan-2-yl]methyl acetate
CID 101344740
[(4S,6R)-2,2-dimethoxy-6-(2-methylpropyl)oxan-4-yl] acetate
CID 134967116
4-[(2R,4S,5R)-4-acetyloxy-6-ethyl-3,5-dimethyloxan-2-yl]oxybutyl 2,2-dimethylpropanoate
CID 58096391
[(3S,4R,6S)-3-[(2S,4R,5S)-4,5-diacetyloxy-6-ethyl-3-methyloxan-2-yl]oxy-2-ethyl-5,6-dimethyloxan-4-yl] acetate
CID 58498448
[(3S,4R,6S)-3-acetyloxy-2-ethyl-5-methyl-6-[(2S,5S)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-4-yl] acetate
CID 58863066
[(3S,4S,5S)-4-acetyloxy-6-propan-2-yl-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate
CID 59471449
[6-[[6-(2,2-Dimethylbutanoyloxy)oxan-2-yl]methyl]oxan-2-yl] 2,2-dimethylbutanoate
CID 59687773
[(3S,4R,6S)-3-acetyloxy-2-ethyl-5-methyl-6-[(2S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-4-yl] acetate
CID 90788019
[(2R,3S,5R,6R)-3,5-diacetyloxy-6-methyl-6-[[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 126708447
[(3R,4S,6R)-3,5-diacetyloxy-6-[(3R,4S,6S)-5-acetyloxy-2-ethyl-4,6-dimethyloxan-3-yl]oxy-4-methyloxan-2-yl]methyl acetate
CID 129192316
[6-[6-Acetyloxy-2-(6-methylheptyl)oxan-2-yl]oxy-6-(6-methylheptyl)oxan-2-yl] acetate
CID 139830763

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,6S)-6-[[(4R,6S)-6-[(2S)-1-(2,2-dimethylpropanoyloxy)propan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[(4R,6S)-6-[[(4R,6S)-6-[(2S)-1-(2,2-dimethylpropanoyloxy)propan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl 2,2-dimethylpropanoate (CID 100972562) is 2-[(4R,6S)-6-[[(4R,6S)-6-[(2S)-1-(2,2-dimethylpropanoyloxy)propan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[(4R,6S)-6-[[(4R,6S)-6-[(2S)-1-(2,2-dimethylpropanoyloxy)propan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[(4R,6S)-6-[[(4R,6S)-6-[(2S)-1-(2,2-dimethylpropanoyloxy)propan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl 2,2-dimethylpropanoate is C[C@@H](COC(=O)C(C)(C)C)[C@@H]1C[C@@H](C[C@@H]2C[C@@H](CCOC(=O)C(C)(C)C)OC(C)(C)O2)OC(C)(C)O1.
What is the InChIKey of 2-[(4R,6S)-6-[[(4R,6S)-6-[(2S)-1-(2,2-dimethylpropanoyloxy)propan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl 2,2-dimethylpropanoate?
The InChIKey is AZHDGOMVRYFPCZ-PPGORRQASA-N. The full InChI is InChI=1S/C28H50O8/c1-18(17-32-24(30)26(5,6)7)22-16-21(35-28(10,11)36-22)15-20-14-19(33-27(8,9)34-20)12-13-31-23(29)25(2,3)4/h18-22H,12-17H2,1-11H3/t18-,19+,20-,21+,22-/m0/s1.
What are the key properties of 2-[(4R,6S)-6-[[(4R,6S)-6-[(2S)-1-(2,2-dimethylpropanoyloxy)propan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl 2,2-dimethylpropanoate?
2-[(4R,6S)-6-[[(4R,6S)-6-[(2S)-1-(2,2-dimethylpropanoyloxy)propan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl 2,2-dimethylpropanoate has a molecular weight of 514.70 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,6S)-6-[[(4R,6S)-6-[(2S)-1-(2,2-dimethylpropanoyloxy)propan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 100972562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).